NCID-ZINC01733920

MMsINC code: MMs02356288

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])CC(C(C)C)C
• InChI: InChI=1/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=14.1454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -2.11684
• SlogP: 0.4185
• Reactive groups: 0

Topological Properties

• Globularity: 0.175554
• Sterimol/B1: 2.23797
• Sterimol/B2: 2.98798
• Sterimol/B3: 3.28166
• Sterimol/B4: 5.46486
• Sterimol/L: 10.2406

Surface and Volume Properties

• Accessible surface: 322.071
• Positive charged surface: 199.591
• Negative charged surface: 122.479
• Volume: 141
• Hydrophobic surface: 182.892
• Hydrophilic surface: 139.179

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1